Characterization of new psychoactive substances using high resolution mass spectrometry structural assignment software

Barnes, Alan, Schein, Peter, Dixon, David I ORCID: https://orcid.org/0000-0002-9956-9840, Millea, Molly F, Armitage, Emily G, Barrett, Ben, Mewis, Ryan E, Sutcliffe, Oliver B ORCID: https://orcid.org/0000-0003-3781-7754 and Loftus, Neil J (2024) Characterization of new psychoactive substances using high resolution mass spectrometry structural assignment software. In: 72nd ASMS Conference on Mass Spectrometry and Allied Topics, 2 June 2024 - 6 June 2024, Anaheim, California, United States of America.

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Abstract

Seized drug samples were analysed by high resolution QTOF LC-MS/MS to identify new psychoactive substances (NPS). A second-generation component detection algorithm was applied to the untargeted analysis of seized drug samples. The algorithm has been enhanced to reduce the impact of noise artifacts and increase the probability of detecting all ion signals which behave in covariant manner. The untargeted discovery workflow identified putylone and bk-4MA-NBOMe by LC-MS/MS QTOF and confirmed by complimentary techniques including NMR.